2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid

C28H21F3N2O6 — CID 135547968

IUPAC2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cccc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)c2O)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C26H20N2O4.C2HF3O2/c1-13-6-7-15(10-14(13)2)18-4-3-5-19(24(18)30)25-27-20-9-8-16-11-17(26(31)32)12-21(29)22(16)23(20)28-25;3-2(4,5)1(6)7/h3-12,29-30H,1-2H3,(H,27,28)(H,31,32);(H,6,7)
InChIKeyVMHSWIFGDLXRHA-UHFFFAOYSA-N
MW538.48 g/mol
LogP6.41
Rot. Bonds3

About 2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid

2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 135547968) has the molecular formula C28H21F3N2O6 and a molecular weight of 538.48 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID135547968
Molecular FormulaC28H21F3N2O6
Molecular Weight538.48 g/mol
Exact Mass538.14
IUPAC Name2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cccc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)c2O)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C26H20N2O4.C2HF3O2/c1-13-6-7-15(10-14(13)2)18-4-3-5-19(24(18)30)25-27-20-9-8-16-11-17(26(31)32)12-21(29)22(16)23(20)28-25;3-2(4,5)1(6)7/h3-12,29-30H,1-2H3,(H,27,28)(H,31,32);(H,6,7)
InChIKeyVMHSWIFGDLXRHA-UHFFFAOYSA-N
XLogP6.41
TPSA143.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 56.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid (CID 135547968) is 2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1ccc(-c2cccc(-c3nc4c(ccc5cc(C(=O)O)cc(O)c54)[nH]3)c2O)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VMHSWIFGDLXRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4.C2HF3O2/c1-13-6-7-15(10-14(13)2)18-4-3-5-19(24(18)30)25-27-20-9-8-16-11-17(26(31)32)12-21(29)22(16)23(20)28-25;3-2(4,5)1(6)7/h3-12,29-30H,1-2H3,(H,27,28)(H,31,32);(H,6,7).
What are the key properties of 2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 538.48 g/mol, XLogP of 6.41, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)-2-hydroxyphenyl]-9-hydroxy-3H-benzo[e]benzimidazole-7-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135547968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).